10343641 -OEChem-10061700063D 58 63 0 1 0 0 0 0 0999 V2000 1.4027 1.8681 -0.4577 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5591 0.9326 2.6098 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9822 0.4548 -0.5661 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5048 -0.0651 0.3999 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4058 1.8522 1.5373 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7376 -0.7770 0.1691 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0713 -0.2403 -0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1084 1.3460 -1.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2911 0.9341 -2.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6075 0.6765 -1.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3542 -0.2117 -0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6810 -0.9862 0.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8910 0.1779 0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2925 -0.7168 1.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3145 -0.9876 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6580 -1.7756 1.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5753 0.7385 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9699 -1.7606 1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8624 0.3691 0.2969 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2488 1.0594 1.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2950 1.9002 0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5276 0.7954 -0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9661 -0.5598 -0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8654 -1.7463 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6926 2.7295 2.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9898 3.0934 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3640 0.9202 -1.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8349 3.2040 -0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0125 2.1213 -1.8307 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2181 -1.6062 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3413 -2.9792 -0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0593 -2.7157 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1826 -4.0886 -0.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5415 -3.9568 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1778 1.3131 -2.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2571 2.3549 -1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0155 0.0111 -3.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4564 1.7003 -3.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0217 1.6278 -1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3381 0.2147 -2.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6653 -1.1317 1.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3405 -0.9983 -0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4146 -2.3828 2.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7334 -2.3620 1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9294 1.0568 -0.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6751 -0.9892 0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1803 2.3836 3.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3301 3.7368 2.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7671 2.7422 2.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8620 3.9808 0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5212 0.0868 -2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3430 4.1426 -1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6596 2.2086 -2.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6496 -0.6638 0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2880 -3.1043 -0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1160 -2.6153 0.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7801 -5.0549 -0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1962 -4.8210 -0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 20 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 4 17 1 0 0 0 0 4 19 1 0 0 0 0 4 46 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 25 1 0 0 0 0 6 19 1 0 0 0 0 6 23 2 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 15 2 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 41 1 0 0 0 0 15 18 1 0 0 0 0 15 42 1 0 0 0 0 16 18 2 0 0 0 0 16 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 21 22 1 0 0 0 0 21 26 2 0 0 0 0 22 23 1 0 0 0 0 22 27 2 0 0 0 0 23 24 1 0 0 0 0 24 30 2 0 0 0 0 24 31 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 28 1 0 0 0 0 26 50 1 0 0 0 0 27 29 1 0 0 0 0 27 51 1 0 0 0 0 28 29 2 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 32 1 0 0 0 0 30 54 1 0 0 0 0 31 33 2 0 0 0 0 31 55 1 0 0 0 0 32 34 2 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 M END > DB06435 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CZPILLBHPRAPCB-AREMUKBSSA-N/SDF?record_type=3d > CN1C2=CC=CC=C2C(=N[C@H](NC(=O)C2=CC3=CC=CC4=C3N2CCC4)C1=O)C1=CC=CC=C1 > InChI=1S/C28H24N4O2/c1-31-22-15-6-5-14-21(22)24(18-9-3-2-4-10-18)29-26(28(31)34)30-27(33)23-17-20-12-7-11-19-13-8-16-32(23)25(19)20/h2-7,9-12,14-15,17,26H,8,13,16H2,1H3,(H,30,33)/t26-/m1/s1 > CZPILLBHPRAPCB-AREMUKBSSA-N > C28H24N4O2 > 448.526 > 448.189926029 > 3 > 58 > 49.830317873818004 > 1 > 1 > 0 > 0 > N-[(3S)-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]-1-azatricyclo[6.3.1.0^{4,12}]dodeca-2,4,6,8(12)-tetraene-2-carboxamide > 4.06 > 4.476337802333334 > -4.97 > 0 > 6 > 0 > 15.746937001411734 > 0.9648753985210369 > 66.7 > 131.74859999999998 > 3 > 1 > 4.86e-03 g/l > N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1-azatricyclo[6.3.1.0^{4,12}]dodeca-2,4,6,8(12)-tetraene-2-carboxamide > 0 $$$$